3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

C13H9F6NO2S — CID 90694939

IUPAC3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
SMILESN#Cc1ccc(SC(CC(=O)O)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H9F6NO2S/c14-12(15,16)11(13(17,18)19)9(5-10(21)22)23-8-3-1-7(6-20)2-4-8/h1-4,9,11H,5H2,(H,21,22)
InChIKeyAPVKEHANKHZLMQ-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.23
Rot. Bonds5

About 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid (PubChem CID 90694939) has the molecular formula C13H9F6NO2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
PubChem CID90694939
Molecular FormulaC13H9F6NO2S
Molecular Weight357.28 g/mol
Exact Mass357.03
IUPAC Name3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
SMILESN#Cc1ccc(SC(CC(=O)O)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H9F6NO2S/c14-12(15,16)11(13(17,18)19)9(5-10(21)22)23-8-3-1-7(6-20)2-4-8/h1-4,9,11H,5H2,(H,21,22)
InChIKeyAPVKEHANKHZLMQ-UHFFFAOYSA-N
XLogP4.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
The IUPAC name of 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid (CID 90694939) is 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid is N#Cc1ccc(SC(CC(=O)O)C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
The InChIKey is APVKEHANKHZLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO2S/c14-12(15,16)11(13(17,18)19)9(5-10(21)22)23-8-3-1-7(6-20)2-4-8/h1-4,9,11H,5H2,(H,21,22).
What are the key properties of 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid has a molecular weight of 357.28 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 90694939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).